N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 369821
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc3c(c2)OCCO3)C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N4O2/c1-11(12-6-7-15-16(10-12)24-9-8-23-15)20-17-13-4-2-3-5-14(13)21-18(19)22-17/h6-7,10-11H,2-5,8-9H2,1H3,(H3,19,20,21,22)
• InChIKey: CYCJRDDVWMDNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.692831
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2362572
• LogD (pH = 7.4): 2.5474582
• Log P: 2.947182
• 摩尔折射率: 94.9232 cm^3
• 极化性: 34.882736 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.44
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3